XC input documentation
Initialize exchange-correlation functional.
Used to initialize class
functional: gga-pbe # Name or list of names of exchange-correlation functionals. plus-U: # Optional DFT+U correction:
Type: string or list of string, Default: gga-pbe
Name or list of names of exchange-correlation functionals. Each entry in the list must be one of the internal functionals:
or a Libxc functional name (if available). Run the code with functional: ‘list’ to print the names of available functionals including those from Libxc (and exit immediately). The names are case insensitive, and may use hyphens or underscores.
Additionally, for Libxc functionals, a combined xc name will expand to separate x and c names for convenience, where appropriate. Therefore, ‘gga-pbe’ (default) will use the internal PBE GGA, while ‘gga-xc-pbe’ will use ‘gga_x_pbe’ + ‘gga_c_pbe’ from Libxc.
Finally, each functional name in the list can have an optional “*num” suffix (no spaces) to scale the functional by num. For example, the specification ‘gga-pbe*0.5 lda-pz*0.5’ may be used to compute a 50-50 mix of two functionals. Warning: there is no normalization or check to make the fractions of exchange or correlation to add up to 1.
Type: PlusU, Default: null
Optional DFT+U correction.